REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bde_1_A DATA FIRST_RESID -1 DATA SEQUENCE QGXIRHTVVF TLKHASHSLE EKRFLVDAKK ILSAIRGVTH FEQLRQISPK DATA SEQUENCE IDYHFGFSXE FADQAAYTRY NDHPDHVAFV RDRWVPEVEK FLEIDYVPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.026 176.000 0.043 0.000 1.003 -1 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 -1 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 3 R N 4.208 124.746 120.500 0.064 0.000 2.204 3 R HA 0.394 4.742 4.340 0.015 0.000 0.341 3 R C -0.888 175.443 176.300 0.051 0.000 1.035 3 R CA -0.569 55.564 56.100 0.054 0.000 0.887 3 R CB 0.617 30.992 30.300 0.125 0.000 1.114 3 R HN 0.601 nan 8.270 nan 0.000 0.473 4 H N 2.864 121.856 119.070 -0.130 0.000 2.552 4 H HA 0.283 4.850 4.556 0.017 0.000 0.311 4 H C -0.934 174.381 175.328 -0.022 0.000 1.071 4 H CA -0.013 55.953 56.048 -0.136 0.000 1.307 4 H CB 1.124 30.767 29.762 -0.198 0.000 1.416 4 H HN 0.666 nan 8.280 nan 0.000 0.464 5 T N 2.335 116.690 114.554 -0.331 0.000 2.906 5 T HA 0.674 5.033 4.350 0.015 0.000 0.295 5 T C -1.311 173.255 174.700 -0.223 0.000 1.061 5 T CA -0.839 61.103 62.100 -0.263 0.000 1.000 5 T CB 1.286 70.120 68.868 -0.057 0.000 1.103 5 T HN 0.341 nan 8.240 nan 0.000 0.486 6 V N 2.284 122.177 119.914 -0.035 0.000 2.686 6 V HA 0.621 4.750 4.120 0.015 0.000 0.306 6 V C -0.194 176.067 176.094 0.278 0.000 1.065 6 V CA -0.949 61.452 62.300 0.168 0.000 0.894 6 V CB 1.820 33.785 31.823 0.237 0.000 1.004 6 V HN 1.063 nan 8.190 nan 0.000 0.424 7 V N 3.002 123.025 119.914 0.182 0.000 2.483 7 V HA 0.918 5.047 4.120 0.015 0.000 0.295 7 V C -0.588 175.594 176.094 0.146 0.000 1.035 7 V CA -0.576 61.742 62.300 0.030 0.000 0.896 7 V CB 1.013 32.702 31.823 -0.223 0.000 0.986 7 V HN 0.912 nan 8.190 nan 0.000 0.447 8 F N 0.490 120.500 119.950 0.100 0.000 2.741 8 F HA 0.895 5.423 4.527 0.003 0.000 0.313 8 F C -0.701 175.198 175.800 0.165 0.000 1.153 8 F CA -0.774 57.344 58.000 0.198 0.000 0.931 8 F CB 1.603 40.630 39.000 0.045 0.000 1.335 8 F HN 0.402 nan 8.300 nan 0.000 0.460 9 T N 2.571 117.276 114.554 0.252 0.000 2.886 9 T HA 0.652 5.011 4.350 0.015 0.000 0.292 9 T C -0.658 174.037 174.700 -0.008 0.000 1.012 9 T CA -0.585 61.473 62.100 -0.070 0.000 0.982 9 T CB 1.632 70.266 68.868 -0.389 0.000 1.018 9 T HN 0.638 nan 8.240 nan 0.000 0.451 10 L N 2.309 123.525 121.223 -0.012 0.000 2.387 10 L HA 0.493 4.842 4.340 0.015 0.000 0.266 10 L C 1.549 178.278 176.870 -0.235 0.000 1.059 10 L CA -0.815 53.891 54.840 -0.224 0.000 0.801 10 L CB 0.915 42.849 42.059 -0.209 0.000 1.223 10 L HN 0.623 nan 8.230 nan 0.000 0.456 11 K N -0.526 119.633 120.400 -0.402 0.000 2.365 11 K HA 0.008 4.337 4.320 0.015 0.000 0.199 11 K C 0.193 176.678 176.600 -0.192 0.000 1.045 11 K CA 0.388 56.500 56.287 -0.291 0.000 0.962 11 K CB -0.082 32.230 32.500 -0.314 0.000 0.759 11 K HN 0.406 nan 8.250 nan 0.000 0.469 12 H N 0.560 119.610 119.070 -0.034 0.000 2.690 12 H HA 0.195 4.761 4.556 0.016 0.000 0.365 12 H C 0.240 175.584 175.328 0.028 0.000 1.142 12 H CA -0.645 55.404 56.048 0.002 0.000 1.417 12 H CB 0.478 30.248 29.762 0.013 0.000 1.446 12 H HN 0.096 nan 8.280 nan 0.000 0.599 13 A N 2.258 125.178 122.820 0.167 0.000 2.462 13 A HA 0.140 4.469 4.320 0.015 0.000 0.243 13 A C 0.457 178.083 177.584 0.071 0.000 1.076 13 A CA -0.350 51.743 52.037 0.094 0.000 0.773 13 A CB 0.011 19.056 19.000 0.075 0.000 1.010 13 A HN 0.694 nan 8.150 nan 0.000 0.493 14 S N 1.921 117.608 115.700 -0.022 0.000 2.552 14 S HA 0.241 4.719 4.470 0.015 0.000 0.289 14 S C 0.507 174.976 174.600 -0.218 0.000 1.304 14 S CA 0.347 58.398 58.200 -0.247 0.000 1.063 14 S CB -0.156 62.753 63.200 -0.485 0.000 0.848 14 S HN 0.867 nan 8.310 nan 0.000 0.499 15 H N -1.322 117.819 119.070 0.118 0.000 3.211 15 H HA -0.164 4.402 4.556 0.016 0.000 0.240 15 H C 0.606 175.981 175.328 0.078 0.000 1.148 15 H CA 0.865 56.970 56.048 0.095 0.000 1.160 15 H CB -2.563 27.234 29.762 0.058 0.000 1.232 15 H HN 0.707 nan 8.280 nan 0.000 0.321 16 S N 0.513 116.292 115.700 0.131 0.000 2.624 16 S HA 0.385 4.864 4.470 0.015 0.000 0.263 16 S C 1.657 176.294 174.600 0.062 0.000 1.287 16 S CA -0.768 57.483 58.200 0.086 0.000 0.990 16 S CB 1.497 64.732 63.200 0.059 0.000 0.950 16 S HN 0.072 nan 8.310 nan 0.000 0.561 17 L N 0.569 121.809 121.223 0.028 0.000 2.156 17 L HA 0.061 4.410 4.340 0.015 0.000 0.208 17 L C 2.463 179.316 176.870 -0.029 0.000 1.095 17 L CA 1.530 56.378 54.840 0.014 0.000 0.770 17 L CB -2.156 39.909 42.059 0.010 0.000 0.914 17 L HN 0.716 nan 8.230 nan 0.000 0.439 18 E N 0.160 120.287 120.200 -0.122 0.000 2.077 18 E HA -0.223 4.136 4.350 0.015 0.000 0.193 18 E C 2.119 178.569 176.600 -0.251 0.000 0.989 18 E CA 1.180 57.370 56.400 -0.349 0.000 0.800 18 E CB -0.091 29.131 29.700 -0.797 0.000 0.746 18 E HN 0.468 nan 8.360 nan 0.000 0.452 19 E N 1.028 121.194 120.200 -0.057 0.000 2.031 19 E HA -0.245 4.114 4.350 0.015 0.000 0.193 19 E C 1.728 178.418 176.600 0.150 0.000 0.994 19 E CA 1.262 57.748 56.400 0.144 0.000 0.800 19 E CB 0.059 29.860 29.700 0.168 0.000 0.752 19 E HN 0.096 nan 8.360 nan 0.000 0.447 20 K N 0.223 120.686 120.400 0.104 0.000 2.044 20 K HA -0.216 4.112 4.320 0.015 0.000 0.210 20 K C 2.424 179.094 176.600 0.117 0.000 1.049 20 K CA 1.723 58.072 56.287 0.103 0.000 0.927 20 K CB -0.225 32.325 32.500 0.083 0.000 0.713 20 K HN 0.011 nan 8.250 nan 0.000 0.443 21 R N 0.187 120.746 120.500 0.100 0.000 2.081 21 R HA -0.151 4.198 4.340 0.015 0.000 0.235 21 R C 2.136 178.535 176.300 0.166 0.000 1.131 21 R CA 1.382 57.541 56.100 0.099 0.000 0.960 21 R CB -0.317 30.017 30.300 0.058 0.000 0.856 21 R HN 0.182 nan 8.270 nan 0.000 0.436 22 F N 0.798 120.813 119.950 0.108 0.000 2.102 22 F HA -0.169 4.366 4.527 0.013 0.000 0.298 22 F C 1.644 177.609 175.800 0.274 0.000 1.105 22 F CA 1.571 59.697 58.000 0.210 0.000 1.239 22 F CB -0.173 38.967 39.000 0.233 0.000 0.991 22 F HN -0.019 nan 8.300 nan 0.000 0.474 23 L N -0.664 120.790 121.223 0.385 0.000 2.017 23 L HA -0.214 4.135 4.340 0.015 0.000 0.208 23 L C 2.372 179.322 176.870 0.134 0.000 1.073 23 L CA 1.083 56.117 54.840 0.322 0.000 0.745 23 L CB -0.970 41.226 42.059 0.228 0.000 0.894 23 L HN 0.024 nan 8.230 nan 0.000 0.432 24 V N -0.101 119.868 119.914 0.091 0.000 2.295 24 V HA -0.286 3.842 4.120 0.015 0.000 0.246 24 V C 2.110 178.188 176.094 -0.026 0.000 1.049 24 V CA 1.988 64.308 62.300 0.034 0.000 1.024 24 V CB -0.546 31.301 31.823 0.040 0.000 0.648 24 V HN 0.435 nan 8.190 nan 0.000 0.447 25 D N 0.382 120.768 120.400 -0.024 0.000 2.117 25 D HA -0.072 4.576 4.640 0.015 0.000 0.198 25 D C 2.236 178.431 176.300 -0.174 0.000 0.982 25 D CA 1.536 55.501 54.000 -0.058 0.000 0.828 25 D CB -0.426 40.380 40.800 0.010 0.000 0.967 25 D HN 0.422 nan 8.370 nan 0.000 0.464 26 A N 1.186 123.861 122.820 -0.242 0.000 1.883 26 A HA -0.249 4.080 4.320 0.015 0.000 0.217 26 A C 2.092 179.301 177.584 -0.625 0.000 1.186 26 A CA 1.955 53.663 52.037 -0.548 0.000 0.624 26 A CB -0.555 18.248 19.000 -0.329 0.000 0.822 26 A HN 0.179 nan 8.150 nan 0.000 0.444 27 K N -0.206 119.951 120.400 -0.406 0.000 2.009 27 K HA -0.224 4.105 4.320 0.015 0.000 0.210 27 K C 2.232 178.542 176.600 -0.482 0.000 1.049 27 K CA 1.977 57.993 56.287 -0.452 0.000 0.929 27 K CB -0.217 32.219 32.500 -0.106 0.000 0.714 27 K HN 0.452 nan 8.250 nan 0.000 0.440 28 K N 0.570 120.791 120.400 -0.298 0.000 2.032 28 K HA -0.146 4.183 4.320 0.015 0.000 0.209 28 K C 2.083 178.516 176.600 -0.279 0.000 1.048 28 K CA 1.709 57.856 56.287 -0.234 0.000 0.927 28 K CB -0.100 32.316 32.500 -0.140 0.000 0.712 28 K HN 0.175 nan 8.250 nan 0.000 0.441 29 I N 0.890 121.268 120.570 -0.320 0.000 2.193 29 I HA -0.278 3.901 4.170 0.015 0.000 0.240 29 I C 2.201 178.097 176.117 -0.369 0.000 1.084 29 I CA 1.081 62.203 61.300 -0.297 0.000 1.365 29 I CB -0.167 37.668 38.000 -0.275 0.000 1.064 29 I HN 0.164 nan 8.210 nan 0.000 0.410 30 L N 0.261 121.145 121.223 -0.565 0.000 2.109 30 L HA -0.123 4.226 4.340 0.015 0.000 0.207 30 L C 2.728 179.272 176.870 -0.544 0.000 1.086 30 L CA 1.399 55.936 54.840 -0.505 0.000 0.760 30 L CB -0.691 40.989 42.059 -0.630 0.000 0.910 30 L HN 0.335 nan 8.230 nan 0.000 0.437 31 S N 0.193 115.415 115.700 -0.797 0.000 2.474 31 S HA -0.045 4.434 4.470 0.015 0.000 0.235 31 S C 1.947 176.370 174.600 -0.295 0.000 0.997 31 S CA 0.662 58.526 58.200 -0.560 0.000 0.949 31 S CB -0.174 62.709 63.200 -0.527 0.000 0.766 31 S HN 0.321 nan 8.310 nan 0.000 0.517 32 A N 0.937 123.597 122.820 -0.267 0.000 2.169 32 A HA 0.419 4.747 4.320 0.015 0.000 0.212 32 A C 0.882 178.362 177.584 -0.173 0.000 1.153 32 A CA -0.143 51.783 52.037 -0.185 0.000 0.756 32 A CB -0.489 18.413 19.000 -0.164 0.000 0.813 32 A HN 0.600 nan 8.150 nan 0.000 0.471 33 I N 0.918 121.373 120.570 -0.190 0.000 2.556 33 I HA 0.063 4.242 4.170 0.015 0.000 0.284 33 I C 0.993 177.060 176.117 -0.083 0.000 1.114 33 I CA -0.356 60.814 61.300 -0.216 0.000 1.418 33 I CB 0.545 38.456 38.000 -0.149 0.000 1.394 33 I HN 0.273 nan 8.210 nan 0.000 0.552 34 R N 4.672 125.134 120.500 -0.063 0.000 2.585 34 R HA 0.121 4.470 4.340 0.015 0.000 0.275 34 R C 1.067 177.417 176.300 0.083 0.000 1.018 34 R CA 1.225 57.333 56.100 0.013 0.000 1.072 34 R CB 0.235 30.560 30.300 0.041 0.000 0.953 34 R HN 0.997 nan 8.270 nan 0.000 0.419 35 G N 2.322 111.163 108.800 0.069 0.000 2.268 35 G HA2 -0.270 3.698 3.960 0.015 0.000 0.240 35 G HA3 -0.270 3.698 3.960 0.015 0.000 0.240 35 G C -0.081 174.870 174.900 0.085 0.000 1.010 35 G CA 0.033 45.217 45.100 0.139 0.000 0.618 35 G HN 0.558 nan 8.290 nan 0.000 0.516 36 V N 2.930 122.836 119.914 -0.014 0.000 2.479 36 V HA 0.540 4.668 4.120 0.015 0.000 0.281 36 V C 0.920 176.843 176.094 -0.284 0.000 1.031 36 V CA 0.909 63.041 62.300 -0.280 0.000 1.038 36 V CB 0.876 32.579 31.823 -0.200 0.000 0.981 36 V HN 0.926 nan 8.190 nan 0.000 0.478 37 T N 1.307 115.625 114.554 -0.394 0.000 2.893 37 T HA 0.470 4.829 4.350 0.015 0.000 0.291 37 T C -0.078 174.454 174.700 -0.281 0.000 1.028 37 T CA -0.580 61.293 62.100 -0.378 0.000 0.995 37 T CB 1.273 69.891 68.868 -0.417 0.000 1.051 37 T HN 0.793 nan 8.240 nan 0.000 0.470 38 H N -0.089 118.922 119.070 -0.098 0.000 2.692 38 H HA -0.170 4.394 4.556 0.014 0.000 0.316 38 H C -0.378 174.904 175.328 -0.078 0.000 1.176 38 H CA 0.529 56.530 56.048 -0.078 0.000 1.142 38 H CB -1.754 27.949 29.762 -0.097 0.000 1.475 38 H HN 0.717 nan 8.280 nan 0.000 0.423 39 F N 1.859 121.738 119.950 -0.117 0.000 2.541 39 F HA 0.200 4.739 4.527 0.020 0.000 0.378 39 F C 0.582 176.339 175.800 -0.073 0.000 1.068 39 F CA 0.300 58.215 58.000 -0.141 0.000 1.199 39 F CB 0.517 39.397 39.000 -0.201 0.000 1.091 39 F HN 0.149 nan 8.300 nan 0.000 0.555 40 E N 5.389 125.238 120.200 -0.584 0.000 2.248 40 E HA 0.240 4.599 4.350 0.015 0.000 0.267 40 E C -1.156 175.214 176.600 -0.383 0.000 0.877 40 E CA -0.985 55.225 56.400 -0.318 0.000 0.759 40 E CB 1.953 31.567 29.700 -0.143 0.000 1.182 40 E HN 0.602 nan 8.360 nan 0.000 0.418 41 Q N 2.421 122.163 119.800 -0.097 0.000 2.256 41 Q HA 0.556 4.905 4.340 0.015 0.000 0.257 41 Q C -0.764 175.340 176.000 0.173 0.000 0.936 41 Q CA -0.434 55.465 55.803 0.158 0.000 0.903 41 Q CB 1.703 30.593 28.738 0.253 0.000 1.263 41 Q HN 0.340 nan 8.270 nan 0.000 0.440 42 L N 1.185 122.551 121.223 0.238 0.000 2.371 42 L HA 0.624 4.973 4.340 0.015 0.000 0.262 42 L C -0.526 176.489 176.870 0.241 0.000 1.006 42 L CA -0.939 54.008 54.840 0.178 0.000 0.818 42 L CB 2.345 44.471 42.059 0.111 0.000 1.354 42 L HN 0.432 nan 8.230 nan 0.000 0.415 43 R N 1.529 122.132 120.500 0.172 0.000 2.346 43 R HA 0.276 4.625 4.340 0.015 0.000 0.311 43 R C -0.764 175.537 176.300 0.001 0.000 0.983 43 R CA -0.584 55.578 56.100 0.103 0.000 0.880 43 R CB 1.312 31.665 30.300 0.088 0.000 1.100 43 R HN 0.494 nan 8.270 nan 0.000 0.453 44 Q N 5.322 125.074 119.800 -0.080 0.000 2.294 44 Q HA 0.118 4.467 4.340 0.015 0.000 0.257 44 Q C 0.394 176.362 176.000 -0.052 0.000 0.955 44 Q CA 0.083 55.860 55.803 -0.043 0.000 0.936 44 Q CB 1.200 29.921 28.738 -0.028 0.000 1.188 44 Q HN 0.859 nan 8.270 nan 0.000 0.420 45 I N 0.121 120.678 120.570 -0.021 0.000 4.139 45 I HA 0.310 4.488 4.170 0.015 0.000 0.335 45 I C 0.661 176.771 176.117 -0.012 0.000 1.327 45 I CA -0.425 60.860 61.300 -0.024 0.000 1.112 45 I CB 0.751 38.743 38.000 -0.015 0.000 1.058 45 I HN 0.263 nan 8.210 nan 0.000 0.396 46 S N 3.588 119.290 115.700 0.002 0.000 2.510 46 S HA 0.290 4.769 4.470 0.015 0.000 0.279 46 S C -0.907 173.695 174.600 0.003 0.000 1.284 46 S CA -1.015 57.190 58.200 0.008 0.000 1.059 46 S CB 0.559 63.773 63.200 0.022 0.000 0.901 46 S HN 0.234 nan 8.310 nan 0.000 0.491 47 P HA 0.077 nan 4.420 nan 0.000 0.229 47 P C 1.303 178.597 177.300 -0.009 0.000 1.160 47 P CA 0.754 63.848 63.100 -0.011 0.000 0.777 47 P CB -0.065 31.627 31.700 -0.013 0.000 0.814 48 K N 0.652 121.053 120.400 0.001 0.000 2.057 48 K HA -0.027 4.301 4.320 0.015 0.000 0.206 48 K C 1.342 177.944 176.600 0.003 0.000 1.050 48 K CA 0.937 57.226 56.287 0.003 0.000 0.935 48 K CB -0.931 31.577 32.500 0.013 0.000 0.715 48 K HN 0.250 nan 8.250 nan 0.000 0.439 49 I N 1.024 121.607 120.570 0.022 0.000 2.437 49 I HA 0.185 4.364 4.170 0.015 0.000 0.298 49 I C -0.991 175.101 176.117 -0.042 0.000 0.984 49 I CA -0.650 60.672 61.300 0.038 0.000 1.214 49 I CB 1.961 40.060 38.000 0.165 0.000 1.365 49 I HN 0.270 nan 8.210 nan 0.000 0.469 50 D N 6.388 126.647 120.400 -0.234 0.000 2.943 50 D HA 0.198 4.847 4.640 0.015 0.000 0.249 50 D C -1.595 174.296 176.300 -0.682 0.000 1.231 50 D CA 0.140 53.929 54.000 -0.351 0.000 0.979 50 D CB -0.252 40.354 40.800 -0.323 0.000 1.053 50 D HN 0.181 nan 8.370 nan 0.000 0.504 51 Y N -0.736 119.497 120.300 -0.112 0.000 2.425 51 Y HA 0.325 4.893 4.550 0.030 0.000 0.344 51 Y C 1.074 176.866 175.900 -0.180 0.000 0.969 51 Y CA -0.838 57.148 58.100 -0.190 0.000 1.052 51 Y CB 1.741 40.142 38.460 -0.097 0.000 1.215 51 Y HN 0.193 nan 8.280 nan 0.000 0.451 52 H N 1.206 120.117 119.070 -0.266 0.000 2.553 52 H HA 0.238 4.805 4.556 0.018 0.000 0.276 52 H C -0.770 173.977 175.328 -0.968 0.000 0.979 52 H CA 0.240 55.881 56.048 -0.679 0.000 1.268 52 H CB 0.636 29.814 29.762 -0.973 0.000 1.450 52 H HN 0.340 nan 8.280 nan 0.000 0.527 53 F N -0.480 119.266 119.950 -0.340 0.000 2.650 53 F HA 0.590 5.124 4.527 0.012 0.000 0.320 53 F C 0.340 175.765 175.800 -0.624 0.000 1.091 53 F CA -0.989 56.681 58.000 -0.551 0.000 0.962 53 F CB 2.020 40.441 39.000 -0.964 0.000 1.363 53 F HN -0.071 nan 8.300 nan 0.000 0.482 54 G N 0.324 109.069 108.800 -0.093 0.000 2.659 54 G HA2 0.677 4.645 3.960 0.015 0.000 0.296 54 G HA3 0.677 4.645 3.960 0.015 0.000 0.296 54 G C -2.361 172.723 174.900 0.307 0.000 1.369 54 G CA -0.536 44.593 45.100 0.048 0.000 0.937 54 G HN 0.211 nan 8.290 nan 0.000 0.485 55 F N 0.417 120.533 119.950 0.278 0.000 2.495 55 F HA 0.836 5.378 4.527 0.025 0.000 0.327 55 F C 0.577 176.285 175.800 -0.152 0.000 1.103 55 F CA -1.410 56.591 58.000 0.001 0.000 0.949 55 F CB 2.253 41.307 39.000 0.091 0.000 1.142 55 F HN 0.494 nan 8.300 nan 0.000 0.457 59 F N 0.421 120.320 119.950 -0.086 0.000 2.532 59 F HA 0.502 5.035 4.527 0.009 0.000 0.321 59 F C 1.152 176.940 175.800 -0.020 0.000 1.089 59 F CA -0.471 57.490 58.000 -0.065 0.000 0.926 59 F CB 1.609 40.563 39.000 -0.076 0.000 1.168 59 F HN 0.703 nan 8.300 nan 0.000 0.459 60 A N 0.915 123.840 122.820 0.174 0.000 1.940 60 A HA -0.003 4.326 4.320 0.015 0.000 0.219 60 A C 0.164 177.816 177.584 0.113 0.000 1.176 60 A CA 2.177 54.279 52.037 0.108 0.000 0.631 60 A CB -0.786 18.263 19.000 0.083 0.000 0.814 60 A HN 0.818 nan 8.150 nan 0.000 0.446 61 D N -5.262 115.224 120.400 0.143 0.000 2.713 61 D HA 0.265 4.913 4.640 0.015 0.000 0.306 61 D C 0.217 176.590 176.300 0.122 0.000 1.299 61 D CA -0.243 53.825 54.000 0.112 0.000 0.823 61 D CB 0.141 40.987 40.800 0.076 0.000 1.353 61 D HN -0.145 nan 8.370 nan 0.000 0.447 62 Q N 0.291 120.151 119.800 0.100 0.000 2.124 62 Q HA -0.016 4.333 4.340 0.015 0.000 0.202 62 Q C 1.879 177.897 176.000 0.029 0.000 0.977 62 Q CA 2.830 58.692 55.803 0.098 0.000 0.850 62 Q CB -0.723 28.056 28.738 0.069 0.000 0.901 62 Q HN 0.580 nan 8.270 nan 0.000 0.429 63 A N 0.409 123.241 122.820 0.021 0.000 1.883 63 A HA -0.143 4.186 4.320 0.015 0.000 0.217 63 A C 2.331 179.908 177.584 -0.011 0.000 1.186 63 A CA 2.209 54.245 52.037 -0.002 0.000 0.624 63 A CB -1.351 17.657 19.000 0.013 0.000 0.822 63 A HN 0.559 nan 8.150 nan 0.000 0.444 64 A N -1.718 121.119 122.820 0.028 0.000 1.933 64 A HA -0.112 4.217 4.320 0.015 0.000 0.218 64 A C 2.164 179.646 177.584 -0.169 0.000 1.175 64 A CA 1.779 53.843 52.037 0.045 0.000 0.628 64 A CB -0.754 18.361 19.000 0.192 0.000 0.814 64 A HN 0.715 nan 8.150 nan 0.000 0.444 65 Y N 1.366 121.333 120.300 -0.555 0.000 2.145 65 Y HA -0.145 4.410 4.550 0.010 0.000 0.286 65 Y C 2.620 178.196 175.900 -0.540 0.000 1.145 65 Y CA 1.982 59.433 58.100 -1.082 0.000 1.148 65 Y CB -1.108 36.923 38.460 -0.714 0.000 0.981 65 Y HN 0.321 nan 8.280 nan 0.000 0.507 66 T N 0.982 115.343 114.554 -0.321 0.000 2.746 66 T HA -0.176 4.183 4.350 0.015 0.000 0.267 66 T C 2.003 176.598 174.700 -0.175 0.000 1.039 66 T CA 1.836 63.759 62.100 -0.295 0.000 1.142 66 T CB -0.183 68.563 68.868 -0.202 0.000 0.866 66 T HN 0.312 nan 8.240 nan 0.000 0.444 67 R N -0.357 120.085 120.500 -0.096 0.000 2.092 67 R HA -0.067 4.282 4.340 0.015 0.000 0.231 67 R C 2.309 178.636 176.300 0.044 0.000 1.119 67 R CA 1.311 57.403 56.100 -0.013 0.000 0.970 67 R CB -0.418 29.899 30.300 0.028 0.000 0.864 67 R HN 0.518 nan 8.270 nan 0.000 0.440 68 Y N 1.745 121.966 120.300 -0.131 0.000 2.114 68 Y HA -0.255 4.302 4.550 0.011 0.000 0.284 68 Y C 2.052 177.836 175.900 -0.193 0.000 1.143 68 Y CA 1.892 59.926 58.100 -0.111 0.000 1.135 68 Y CB -0.546 37.839 38.460 -0.125 0.000 0.980 68 Y HN 0.003 nan 8.280 nan 0.000 0.499 69 N N 0.048 118.517 118.700 -0.386 0.000 2.104 69 N HA -0.204 4.545 4.740 0.015 0.000 0.190 69 N C 1.013 176.465 175.510 -0.096 0.000 1.024 69 N CA 1.988 54.777 53.050 -0.435 0.000 0.853 69 N CB -0.314 37.978 38.487 -0.325 0.000 1.008 69 N HN 0.379 nan 8.380 nan 0.000 0.424 70 D N -0.980 119.364 120.400 -0.093 0.000 2.340 70 D HA -0.053 4.595 4.640 0.015 0.000 0.220 70 D C -0.023 176.267 176.300 -0.016 0.000 1.039 70 D CA 0.247 54.221 54.000 -0.043 0.000 0.866 70 D CB -0.446 40.316 40.800 -0.063 0.000 0.913 70 D HN 0.417 nan 8.370 nan 0.000 0.523 71 H N 1.254 120.279 119.070 -0.075 0.000 2.928 71 H HA 0.004 4.568 4.556 0.014 0.000 0.338 71 H C -1.545 173.766 175.328 -0.028 0.000 1.047 71 H CA -1.028 54.994 56.048 -0.044 0.000 1.435 71 H CB 1.646 31.383 29.762 -0.042 0.000 1.428 71 H HN -0.167 nan 8.280 nan 0.000 0.590 72 P HA -0.156 nan 4.420 nan 0.000 0.216 72 P C 0.863 178.217 177.300 0.090 0.000 1.150 72 P CA 1.319 64.373 63.100 -0.077 0.000 0.843 72 P CB 0.389 31.992 31.700 -0.162 0.000 0.787 73 D N -2.397 118.197 120.400 0.323 0.000 2.144 73 D HA -0.184 4.464 4.640 0.015 0.000 0.199 73 D C 1.925 178.313 176.300 0.147 0.000 0.984 73 D CA 1.084 55.216 54.000 0.220 0.000 0.834 73 D CB -0.945 39.957 40.800 0.170 0.000 0.955 73 D HN 0.362 nan 8.370 nan 0.000 0.465 74 H N 0.518 119.603 119.070 0.025 0.000 2.333 74 H HA -0.029 4.534 4.556 0.012 0.000 0.302 74 H C 1.997 177.320 175.328 -0.009 0.000 1.075 74 H CA 0.933 56.920 56.048 -0.101 0.000 1.348 74 H CB 0.105 29.601 29.762 -0.444 0.000 1.393 74 H HN -0.080 nan 8.280 nan 0.000 0.509 75 V N 1.591 121.452 119.914 -0.089 0.000 2.282 75 V HA -0.309 3.820 4.120 0.015 0.000 0.249 75 V C 3.051 179.091 176.094 -0.090 0.000 1.057 75 V CA 1.805 64.034 62.300 -0.118 0.000 1.032 75 V CB -1.210 30.583 31.823 -0.049 0.000 0.645 75 V HN 0.585 nan 8.190 nan 0.000 0.447 76 A N -0.626 122.182 122.820 -0.020 0.000 1.873 76 A HA -0.215 4.114 4.320 0.015 0.000 0.215 76 A C 2.112 179.707 177.584 0.018 0.000 1.186 76 A CA 1.900 53.941 52.037 0.005 0.000 0.616 76 A CB -0.717 18.304 19.000 0.036 0.000 0.823 76 A HN 0.518 nan 8.150 nan 0.000 0.442 77 F N 0.865 120.759 119.950 -0.094 0.000 2.126 77 F HA -0.177 4.356 4.527 0.009 0.000 0.299 77 F C 2.204 177.981 175.800 -0.038 0.000 1.096 77 F CA 2.016 59.975 58.000 -0.069 0.000 1.255 77 F CB -0.326 38.624 39.000 -0.083 0.000 0.997 77 F HN 0.031 nan 8.300 nan 0.000 0.479 78 V N 0.942 120.732 119.914 -0.207 0.000 2.307 78 V HA -0.275 3.854 4.120 0.015 0.000 0.245 78 V C 2.612 178.630 176.094 -0.127 0.000 1.045 78 V CA 2.266 64.427 62.300 -0.230 0.000 1.024 78 V CB -0.794 30.834 31.823 -0.325 0.000 0.651 78 V HN 0.327 nan 8.190 nan 0.000 0.449 79 R N 0.025 120.460 120.500 -0.108 0.000 2.066 79 R HA -0.163 4.185 4.340 0.015 0.000 0.232 79 R C 1.859 178.124 176.300 -0.058 0.000 1.131 79 R CA 2.065 58.130 56.100 -0.059 0.000 0.955 79 R CB -0.192 30.080 30.300 -0.046 0.000 0.851 79 R HN 0.498 nan 8.270 nan 0.000 0.432 80 D N -0.856 119.496 120.400 -0.080 0.000 2.327 80 D HA 0.001 4.649 4.640 0.015 0.000 0.205 80 D C 1.629 177.883 176.300 -0.077 0.000 0.989 80 D CA 0.584 54.550 54.000 -0.057 0.000 0.873 80 D CB 0.344 41.128 40.800 -0.027 0.000 0.955 80 D HN 0.156 nan 8.370 nan 0.000 0.515 81 R N -0.829 119.550 120.500 -0.203 0.000 2.302 81 R HA 0.083 4.432 4.340 0.015 0.000 0.187 81 R C 2.056 178.296 176.300 -0.101 0.000 0.904 81 R CA -0.134 55.854 56.100 -0.187 0.000 1.105 81 R CB -0.634 29.398 30.300 -0.448 0.000 1.239 81 R HN 0.204 nan 8.270 nan 0.000 0.620 82 W N 2.259 123.264 121.300 -0.493 0.000 2.381 82 W HA -0.127 4.529 4.660 -0.007 0.000 0.321 82 W C 1.679 178.085 176.519 -0.187 0.000 1.196 82 W CA 1.520 58.698 57.345 -0.278 0.000 1.304 82 W CB -0.273 28.979 29.460 -0.346 0.000 1.166 82 W HN -0.208 nan 8.180 nan 0.000 0.473 83 V N 2.184 122.160 119.914 0.103 0.000 2.282 83 V HA -0.281 3.848 4.120 0.015 0.000 0.249 83 V C -0.418 175.648 176.094 -0.046 0.000 1.057 83 V CA 2.606 64.943 62.300 0.061 0.000 1.032 83 V CB -2.332 29.537 31.823 0.077 0.000 0.645 83 V HN 0.070 nan 8.190 nan 0.000 0.447 84 P HA -0.067 nan 4.420 nan 0.000 0.221 84 P C 1.309 178.526 177.300 -0.138 0.000 1.150 84 P CA 1.167 64.227 63.100 -0.068 0.000 0.800 84 P CB 0.048 31.732 31.700 -0.028 0.000 0.787 85 E N -1.385 118.681 120.200 -0.224 0.000 2.447 85 E HA 0.104 4.463 4.350 0.015 0.000 0.204 85 E C -0.014 176.214 176.600 -0.620 0.000 0.977 85 E CA -0.010 56.150 56.400 -0.401 0.000 0.950 85 E CB 0.493 30.043 29.700 -0.249 0.000 0.975 85 E HN -0.028 nan 8.360 nan 0.000 0.496 86 V N 2.472 121.995 119.914 -0.652 0.000 2.461 86 V HA -0.003 4.126 4.120 0.015 0.000 0.275 86 V C 1.144 177.041 176.094 -0.327 0.000 1.047 86 V CA 0.160 62.041 62.300 -0.699 0.000 0.955 86 V CB 1.356 32.415 31.823 -1.273 0.000 0.988 86 V HN 0.096 nan 8.190 nan 0.000 0.471 87 E N 4.738 124.802 120.200 -0.226 0.000 2.033 87 E HA -0.033 4.326 4.350 0.015 0.000 0.189 87 E C 0.514 177.112 176.600 -0.004 0.000 0.979 87 E CA 1.331 57.662 56.400 -0.115 0.000 0.802 87 E CB 0.255 29.878 29.700 -0.129 0.000 0.763 87 E HN 0.804 nan 8.360 nan 0.000 0.449 88 K N -1.632 118.820 120.400 0.087 0.000 2.575 88 K HA 0.472 4.801 4.320 0.015 0.000 0.279 88 K C -1.097 175.806 176.600 0.505 0.000 0.969 88 K CA -0.849 55.578 56.287 0.233 0.000 0.868 88 K CB 1.470 34.050 32.500 0.133 0.000 1.457 88 K HN 0.051 nan 8.250 nan 0.000 0.426 89 F N -1.035 119.104 119.950 0.314 0.000 2.773 89 F HA 0.692 5.230 4.527 0.018 0.000 0.314 89 F C -2.305 173.540 175.800 0.074 0.000 1.160 89 F CA -1.278 56.869 58.000 0.245 0.000 0.920 89 F CB 1.299 40.565 39.000 0.444 0.000 1.323 89 F HN 0.376 nan 8.300 nan 0.000 0.457 90 L N 1.685 122.907 121.223 -0.002 0.000 2.431 90 L HA 0.503 4.852 4.340 0.015 0.000 0.266 90 L C -1.000 175.972 176.870 0.171 0.000 0.978 90 L CA -0.692 54.102 54.840 -0.077 0.000 0.822 90 L CB 2.331 44.242 42.059 -0.247 0.000 1.310 90 L HN 0.696 nan 8.230 nan 0.000 0.409 91 E N 3.835 124.156 120.200 0.201 0.000 2.156 91 E HA 0.564 4.922 4.350 0.015 0.000 0.279 91 E C -1.112 175.526 176.600 0.064 0.000 0.965 91 E CA -0.430 56.100 56.400 0.217 0.000 0.789 91 E CB 2.271 32.168 29.700 0.330 0.000 1.098 91 E HN 0.367 nan 8.360 nan 0.000 0.397 92 I N 3.270 123.822 120.570 -0.029 0.000 2.468 92 I HA 0.226 4.405 4.170 0.015 0.000 0.284 92 I C -0.932 174.979 176.117 -0.344 0.000 1.038 92 I CA -0.692 60.479 61.300 -0.214 0.000 1.083 92 I CB 1.508 39.350 38.000 -0.263 0.000 1.223 92 I HN 0.278 nan 8.210 nan 0.000 0.443 93 D N 5.583 125.804 120.400 -0.298 0.000 2.248 93 D HA 0.518 5.166 4.640 0.015 0.000 0.246 93 D C -1.121 175.002 176.300 -0.296 0.000 1.027 93 D CA -0.105 53.785 54.000 -0.184 0.000 0.853 93 D CB 1.980 42.824 40.800 0.072 0.000 1.243 93 D HN 0.164 nan 8.370 nan 0.000 0.462 94 Y N -0.471 119.858 120.300 0.048 0.000 2.545 94 Y HA 0.508 5.067 4.550 0.014 0.000 0.348 94 Y C 0.167 176.084 175.900 0.028 0.000 1.002 94 Y CA -1.148 56.973 58.100 0.034 0.000 1.039 94 Y CB 1.858 40.328 38.460 0.016 0.000 1.271 94 Y HN 0.136 nan 8.280 nan 0.000 0.467 95 V N -0.570 119.478 119.914 0.224 0.000 3.001 95 V HA 0.818 4.946 4.120 0.015 0.000 0.314 95 V C -2.745 173.401 176.094 0.087 0.000 1.099 95 V CA -2.782 59.594 62.300 0.127 0.000 0.989 95 V CB 1.339 33.221 31.823 0.099 0.000 1.040 95 V HN 0.607 nan 8.190 nan 0.000 0.434 96 P HA 0.298 nan 4.420 nan 0.000 0.266 96 P C -0.570 176.743 177.300 0.022 0.000 1.195 96 P CA -0.219 62.891 63.100 0.016 0.000 0.768 96 P CB 0.285 31.991 31.700 0.010 0.000 0.838 97 L N 2.626 123.854 121.223 0.008 0.000 2.453 97 L HA 0.495 4.843 4.340 0.015 0.000 0.272 97 L C 0.658 177.535 176.870 0.013 0.000 1.182 97 L CA 1.313 56.161 54.840 0.014 0.000 0.858 97 L CB -0.431 41.631 42.059 0.004 0.000 1.120 97 L HN 0.709 nan 8.230 nan 0.000 0.474 98 G N 0.000 108.811 108.800 0.018 0.000 5.446 98 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 98 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 98 G CA 0.000 45.109 45.100 0.016 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925